ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate

C14H18BrNO3 — CID 62353678

IUPACethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1cc(Br)ccc1OC
InChIInChI=1S/C14H18BrNO3/c1-4-8-16-13(14(17)19-5-2)11-9-10(15)6-7-12(11)18-3/h4,6-7,9,13,16H,1,5,8H2,2-3H3
InChIKeyXPVQEPOEGJJCKF-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.84
Rot. Bonds7

About ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate

ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate (PubChem CID 62353678) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
PubChem CID62353678
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1cc(Br)ccc1OC
InChIInChI=1S/C14H18BrNO3/c1-4-8-16-13(14(17)19-5-2)11-9-10(15)6-7-12(11)18-3/h4,6-7,9,13,16H,1,5,8H2,2-3H3
InChIKeyXPVQEPOEGJJCKF-UHFFFAOYSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
CID 62352919
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
CID 62352914
ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
CID 66204297
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
CID 114077403
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate
CID 62542248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate?
The IUPAC name of ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate (CID 62353678) is ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate?
The canonical SMILES for ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate is C=CCNC(C(=O)OCC)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate?
The InChIKey is XPVQEPOEGJJCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-8-16-13(14(17)19-5-2)11-9-10(15)6-7-12(11)18-3/h4,6-7,9,13,16H,1,5,8H2,2-3H3.
What are the key properties of ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate?
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate has a molecular weight of 328.21 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 62353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).